Comparison of Weighting Schemes for Molecular Graph Descriptors: Application in Quantitative Structure−Retention Relationship Models for Alkylphenols in Gas−Liquid Chromatography
Ovidiu Ivanciuc, Teodora Ivanciuc, Daniel Cabrol‐Bass, Alexandrù T. Balaban · Journal of Chemical Information and Computer Sciences · 2000
Organic compounds containing heteroatoms or multiple bonds can be conveniently represented as vertex- and edge-weighted molecular graphs. These atom and bond parameters can be computed for any organic compound with two parameter sets that we have recently defined, namely, the relative electronegativity X and the relative covalent radius Y weighting schemes. Structural descriptors computed with these two weighting schemes and the previously defined atomic number Z parameter set are used to develop quantitative structure-retention relationship (QSRR) models for alkylphenols in gas-liquid chromatography. The QSRR models are generated with structural descriptors computed with several newly introduced graph operators, namely, the Wiener, hyper-Wiener, minimum eigenvalue, maximum eigenvalue, Ivanciuc-Balaban, and information on distance operators. These molecular graph operators were applied to the distance D and the reciprocal distance RD matrixes.